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	hartrees
Energy at 0K	-269.309029
Energy at 298.15K	-269.315704
HF Energy	-269.309029
Nuclear repulsion energy	221.291588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3174	0.25
2	A'	3302	3164	0.36
3	A'	3273	3137	1.37
4	A'	3151	3020	16.47
5	A'	3055	2928	33.44
6	A'	1668	1599	1.38
7	A'	1559	1494	15.72
8	A'	1484	1422	7.27
9	A'	1424	1365	6.42
10	A'	1402	1343	0.58
11	A'	1294	1240	4.26
12	A'	1262	1209	2.32
13	A'	1218	1168	14.94
14	A'	1100	1054	19.36
15	A'	1063	1019	19.49
16	A'	1014	971	6.66
17	A'	980	939	1.69
18	A'	894	857	21.94
19	A'	650	623	2.31
20	A'	320	306	0.95
21	A"	3123	2992	15.09
22	A"	1462	1401	6.86
23	A"	1052	1008	1.29
24	A"	854	819	0.02
25	A"	788	756	66.36
26	A"	734	704	8.77
27	A"	629	602	0.28
28	A"	623	597	23.55
29	A"	265	254	3.61
30	A"	134	129	0.02

Atom	x (Å)	y (Å)	z (Å)
O1	-0.698	-1.456	0.000
C2	-1.079	-0.151	0.000
C3	0.655	-1.464	0.000
C4	0.000	0.680	0.000
C5	1.147	-0.196	0.000
C6	0.007	2.174	0.000
H7	-2.147	0.033	0.000
H8	1.127	-2.440	0.000
H9	2.193	0.093	0.000
H10	-1.015	2.570	0.000
H11	0.524	2.567	0.886
H12	0.524	2.567	-0.886

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
O1		1.3594	1.3534	2.2478	2.2344	3.6984	2.0773	2.0735	3.2801	4.0388	4.2971	4.2971
C2	1.3594		2.1748	1.3620	2.2260	2.5665	1.0839	3.1786	3.2805	2.7221	3.2773	3.2773
C3	1.3534	2.1748		2.2421	1.3599	3.6954	3.1766	1.0838	2.1886	4.3661	4.1294	4.1294
C4	2.2478	1.3620	2.2421		1.4433	1.4939	2.2425	3.3173	2.2698	2.1450	2.1492	2.1492
C5	2.2344	2.2260	1.3599	1.4433		2.6300	3.3016	2.2436	1.0852	3.5106	2.9679	2.9679
C6	3.6984	2.5665	3.6954	1.4939	2.6300		3.0376	4.7478	3.0175	1.0960	1.0979	1.0979
H7	2.0773	1.0839	3.1766	2.2425	3.3016	3.0376		4.1026	4.3400	2.7787	3.7868	3.7868
H8	2.0735	3.1786	1.0838	3.3173	2.2436	4.7478	4.1026		2.7480	5.4484	5.1202	5.1202
H9	3.2801	3.2805	2.1886	2.2698	1.0852	3.0175	4.3400	2.7480		4.0522	3.1128	3.1128
H10	4.0388	2.7221	4.3661	2.1450	3.5106	1.0960	2.7787	5.4484	4.0522		1.7750	1.7750
H11	4.2971	3.2773	4.1294	2.1492	2.9679	1.0979	3.7868	5.1202	3.1128	1.7750		1.7716
H12	4.2971	3.2773	4.1294	2.1492	2.9679	1.0979	3.7868	5.1202	3.1128	1.7750	1.7716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	111.372	O1	C2	H7	116.009
O1	C3	C5	110.870	O1	C3	H8	116.154
C2	O1	C3	106.578	C2	C4	C5	104.990
C2	C4	C6	127.902	C3	C5	C4	106.189
C3	C5	H9	126.676	C4	C2	H7	132.618
C4	C5	H9	127.136	C4	C6	H10	110.899
C4	C6	H11	111.111	C4	C6	H12	111.111
C5	C3	H8	132.975	C5	C4	C6	127.108
H10	C6	H11	108.005	H10	C6	H12	108.005
H11	C6	H12	107.562

All results from a given calculation for C₅H₆O (3-Methylfuran)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.528
2	C	0.525
3	C	0.180
4	C	0.251
5	C	0.854
6	C	0.302
7	H	-0.526
8	H	-0.419
9	H	-0.520
10	H	-0.156
11	H	0.019
12	H	0.019

	x	y	z	Total
	0.444	0.876	0.000	0.982
CHELPG
AIM
ESP

	x	y	z
x	9.729	-0.241	0.000
y	-0.241	10.976	0.000
z	0.000	0.000	6.504

<r²>	143.822
(<r²>)^1/2	11.993

All results from a given calculation for C5H6O (3-Methylfuran)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆O (3-Methylfuran)